5-amino-3-[(E)-2-[5-(3-chloro-4-methylphenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile

C24H16ClN5O — CID 92911871

About 5-amino-3-[(E)-2-[5-(3-chloro-4-methylphenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile

5-amino-3-[(E)-2-[5-(3-chloro-4-methylphenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile (PubChem CID 92911871) has the molecular formula C24H16ClN5O and a molecular weight of 425.88 g/mol. Its IUPAC name is 5-amino-3-[(E)-2-[5-(3-chloro-4-methylphenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-amino-3-[(E)-2-[5-(3-chloro-4-methylphenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
• PubChem CID: 92911871
• Molecular Formula: C24H16ClN5O
• Molecular Weight: 425.88 g/mol
• Exact Mass: 425.10
• IUPAC Name: 5-amino-3-[(E)-2-[5-(3-chloro-4-methylphenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
• SMILES: Cc1ccc(-c2ccc(/C=C(/C#N)c3nn(-c4ccccc4)c(N)c3C#N)o2)cc1Cl
• InChI: InChI=1S/C24H16ClN5O/c1-15-7-8-16(12-21(15)25)22-10-9-19(31-22)11-17(13-26)23-20(14-27)24(28)30(29-23)18-5-3-2-4-6-18/h2-12H,28H2,1H3/b17-11-
• InChIKey: ZOFDZPCJWILVQD-BOPFTXTBSA-N
• XLogP: 5.61
• TPSA: 104.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.88
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(E)-2-[5-(3-chloro-4-methylphenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?

The IUPAC name of 5-amino-3-[(E)-2-[5-(3-chloro-4-methylphenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile (CID 92911871) is 5-amino-3-[(E)-2-[5-(3-chloro-4-methylphenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile.

What is the SMILES notation for 5-amino-3-[(E)-2-[5-(3-chloro-4-methylphenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?

The canonical SMILES for 5-amino-3-[(E)-2-[5-(3-chloro-4-methylphenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile is Cc1ccc(-c2ccc(/C=C(/C#N)c3nn(-c4ccccc4)c(N)c3C#N)o2)cc1Cl.

What is the InChIKey of 5-amino-3-[(E)-2-[5-(3-chloro-4-methylphenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?

The InChIKey is ZOFDZPCJWILVQD-BOPFTXTBSA-N. The full InChI is InChI=1S/C24H16ClN5O/c1-15-7-8-16(12-21(15)25)22-10-9-19(31-22)11-17(13-26)23-20(14-27)24(28)30(29-23)18-5-3-2-4-6-18/h2-12H,28H2,1H3/b17-11-.

What are the key properties of 5-amino-3-[(E)-2-[5-(3-chloro-4-methylphenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?

5-amino-3-[(E)-2-[5-(3-chloro-4-methylphenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile has a molecular weight of 425.88 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[(E)-2-[5-(3-chloro-4-methylphenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 92911871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).